PubChemLite - Schembl6839850 (C26H28ClN5O3S)

Structural Information

Molecular Formula

SMILES

CCCN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=NC=CN=C3)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H28ClN5O3S/c1-3-10-32-15-21(25(35)30-12-17-4-6-18(27)7-5-17)24(34)20-11-19(36-26(20)32)14-31(2)16-23(33)22-13-28-8-9-29-22/h4-9,11,13,15,23,33H,3,10,12,14,16H2,1-2H3,(H,30,35)

InChIKey

JWURURWJVJIXTQ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrazin-2-ylethyl)-methylamino]methyl]-4-oxo-7-propylthieno[2,3-b]pyridine-5-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	526.16744	222.7
[M+Na]+	548.14938	229.8
[M-H]-	524.15288	230.1
[M+NH4]+	543.19398	228.0
[M+K]+	564.12332	222.7
[M+H-H2O]+	508.15742	212.5
[M+HCOO]-	570.15836	232.7
[M+CH3COO]-	584.17401	247.9
[M+Na-2H]-	546.13483	221.5
[M]+	525.15961	232.0
[M]-	525.16071	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.16744

222.7

[M+Na]+

548.14938

229.8

[M-H]-

524.15288

230.1

[M+NH4]+

543.19398

228.0

[M+K]+

564.12332

222.7

[M+H-H2O]+

508.15742

212.5

[M+HCOO]-

570.15836

232.7

[M+CH3COO]-

584.17401

247.9

[M+Na-2H]-

546.13483

221.5

[M]+

525.15961

232.0

[M]-

525.16071

232.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6839850

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe